Oakley

Allinea MAP

Allinea MAP is a full scale profiler for HPC programs. We recommend using Allinea MAP after reviewing reports from Allinea Performance Reports. MAP supports pthreads, OpenMP, and MPI software on CPU, GPU, and MIC based architectures.

LAMMPS 7Dec15 now available

Date: 
Wednesday, February 3, 2016 - 12:45pm

LAMMPS stable version 7Dec15 has been installed on Glenn, Oakley, and Ruby.  Usage is via the modules lammps-7Dec15 on Glenn and lammps/7Dec15 on Oakley and Ruby.  For information on installation details, such as, available packages, see the output of the respective module help command, e.g.:  module help lammps/7Dec15

Schrodinger

The Schrodinger molecular modeling software suite includes a number of popular programs focused on drug design and materials science but of general applicability, for example Glide, Jaguar, and MacroModel.  Maestro is the graphical user interface for the suite.  It allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of mole

OpenMPI

MPI is a standard library for performing parallel processing using a distributed memory model. The Oakley, Ruby, and Owens clusters at OSC can use the OpenMPI implementation of the Message Passing Interface (MPI), which is based on MPICH.

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